Hi,
Next chapter on my AdResS/VOTCA saga...
So. I prepared a molecule (with Gromacs) in explicit water to see if I
can run a hybrid simulation on it. I now want to transform the water
from explicit to hybrid, so that I can use it with AdResS.
From the manual of Gromacs 4.6-beta1 , it seems that csg_map with
option --hybrid is what allows me to do that. However when I run (VOTCA
1.2.3 , last downloaded December 12, 2012) :
csg_map --trj mol_em4sol.gro --cg water.xml --top mol_em4sol.tpr --out
mol_em4sol_hybrid.gro --hybrid
the answer is:
an error occurred:
error parsing command line: unknown option hybrid
So, I wonder
1) Is there something wrong in the logic order I am considering?
(preparing explicit system, making water hybrid, make adress run)
2) What's with csg_map and --hybrid ?
thanks!
Massimo
--
Massimo Sandal, Ph.D.
http://devicerandom.org
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